1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-methyltetrazol-5-yl)ethanone

C12H12N4O — CID 107047094

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-methyltetrazol-5-yl)ethanone
SMILESCn1nnc(CC(=O)C2Cc3ccccc32)n1
InChIInChI=1S/C12H12N4O/c1-16-14-12(13-15-16)7-11(17)10-6-8-4-2-3-5-9(8)10/h2-5,10H,6-7H2,1H3
InChIKeyZOXCTVSRKGZAGH-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.66
Rot. Bonds3

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-methyltetrazol-5-yl)ethanone

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-methyltetrazol-5-yl)ethanone (PubChem CID 107047094) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-methyltetrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-methyltetrazol-5-yl)ethanone
PubChem CID107047094
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-methyltetrazol-5-yl)ethanone
SMILESCn1nnc(CC(=O)C2Cc3ccccc32)n1
InChIInChI=1S/C12H12N4O/c1-16-14-12(13-15-16)7-11(17)10-6-8-4-2-3-5-9(8)10/h2-5,10H,6-7H2,1H3
InChIKeyZOXCTVSRKGZAGH-UHFFFAOYSA-N
XLogP0.66
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-phenylethanone
CID 23248
5-[(1-bromo-2,3-dihydro-1H-inden-2-yl)methyl]-2-methyltetrazole
CID 107052420
1-cycloheptyl-2-(2-methyltetrazol-5-yl)ethanone
CID 107047149
bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl iodide
CID 22956884
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3,4-dimethylphenyl)ethanone
CID 64986764
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4,4-dimethylpentan-1-one
CID 64982056
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpent-4-en-1-one
CID 114473574
2-[(3S)-2-[(2-methyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
CID 154869204
1-(2,3-dihydro-1-benzofuran-2-yl)-2-(2-methyltetrazol-5-yl)ethanol
CID 107048079
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-tert-butyl-1,3-thiazol-2-yl)ethanone
CID 79820340
2-(2-methyltetrazol-5-yl)-1-naphthalen-1-ylethanone
CID 107046984
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2,5-dichlorophenyl)ethanone
CID 65321557

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-methyltetrazol-5-yl)ethanone?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-methyltetrazol-5-yl)ethanone (CID 107047094) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-methyltetrazol-5-yl)ethanone.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-methyltetrazol-5-yl)ethanone?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-methyltetrazol-5-yl)ethanone is Cn1nnc(CC(=O)C2Cc3ccccc32)n1.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-methyltetrazol-5-yl)ethanone?
The InChIKey is ZOXCTVSRKGZAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-16-14-12(13-15-16)7-11(17)10-6-8-4-2-3-5-9(8)10/h2-5,10H,6-7H2,1H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-methyltetrazol-5-yl)ethanone?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-methyltetrazol-5-yl)ethanone has a molecular weight of 228.25 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-methyltetrazol-5-yl)ethanone is sourced from PubChem (CID 107047094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).